4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

C31H33ClFNO5 — CID 147909710

About 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one

4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (PubChem CID 147909710) has the molecular formula C31H33ClFNO5 and a molecular weight of 554.06 g/mol. Its IUPAC name is 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
• PubChem CID: 147909710
• Molecular Formula: C31H33ClFNO5
• Molecular Weight: 554.06 g/mol
• Exact Mass: 553.20
• IUPAC Name: 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
• SMILES: COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCCC3(C)C)ccc1OC1CC1
• InChI: InChI=1S/C31H33ClFNO5/c1-30(2)13-14-38-29-21(30)17-27(34-28(29)19-5-9-23(33)22(32)15-19)31(3,36)12-11-24(35)18-6-10-25(26(16-18)37-4)39-20-7-8-20/h5-6,9-10,15-17,20,36H,7-8,11-14H2,1-4H3
• InChIKey: IFWIIIVNLZWNER-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.06
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

The IUPAC name of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one (CID 147909710) is 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one.

What is the SMILES notation for 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

The canonical SMILES for 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCCC3(C)C)ccc1OC1CC1.

What is the InChIKey of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

The InChIKey is IFWIIIVNLZWNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFNO5/c1-30(2)13-14-38-29-21(30)17-27(34-28(29)19-5-9-23(33)22(32)15-19)31(3,36)12-11-24(35)18-6-10-25(26(16-18)37-4)39-20-7-8-20/h5-6,9-10,15-17,20,36H,7-8,11-14H2,1-4H3.

What are the key properties of 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one?

4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one has a molecular weight of 554.06 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(3-chloro-4-fluorophenyl)-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one is sourced from PubChem (CID 147909710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).